5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid

C28H35FN4O4 — CID 174303186

About 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid

5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid (PubChem CID 174303186) has the molecular formula C28H35FN4O4 and a molecular weight of 510.61 g/mol. Its IUPAC name is 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 174303186
• Molecular Formula: C28H35FN4O4
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.26
• IUPAC Name: 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid
• SMILES: Cc1ccc(N2CC(C)(C)c3nc(C(=O)N4CCN(C(=O)CCCC(=O)O)CC4(C)C)ccc32)cc1F
• InChI: InChI=1S/C28H35FN4O4/c1-18-9-10-19(15-20(18)29)32-16-27(2,3)25-22(32)12-11-21(30-25)26(37)33-14-13-31(17-28(33,4)5)23(34)7-6-8-24(35)36/h9-12,15H,6-8,13-14,16-17H2,1-5H3,(H,35,36)
• InChIKey: NHCRVHGGVQPNGZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid (CID 174303186) is 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid is Cc1ccc(N2CC(C)(C)c3nc(C(=O)N4CCN(C(=O)CCCC(=O)O)CC4(C)C)ccc32)cc1F.

What is the InChIKey of 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is NHCRVHGGVQPNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4/c1-18-9-10-19(15-20(18)29)32-16-27(2,3)25-22(32)12-11-21(30-25)26(37)33-14-13-31(17-28(33,4)5)23(34)7-6-8-24(35)36/h9-12,15H,6-8,13-14,16-17H2,1-5H3,(H,35,36).

What are the key properties of 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid?

5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 510.61 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 174303186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).